4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

C30H31N5O6S — CID 10281943

IUPAC4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCOCC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIInChI=1S/C30H31N5O6S/c1-30(2,3)21-13-15-22(16-14-21)42(36,37)35-26-25(41-24-12-7-6-11-23(24)39-5)29(40-20-9-8-19-38-4)34-28(33-26)27-31-17-10-18-32-27/h6-7,10-18H,19-20H2,1-5H3,(H,33,34,35)
InChIKeyPAFIXHNUVNIVSK-UHFFFAOYSA-N
MW589.67 g/mol
LogP4.86
Rot. Bonds10

About 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 10281943) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
PubChem CID10281943
Molecular FormulaC30H31N5O6S
Molecular Weight589.67 g/mol
Exact Mass589.20
IUPAC Name4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCOCC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIInChI=1S/C30H31N5O6S/c1-30(2,3)21-13-15-22(16-14-21)42(36,37)35-26-25(41-24-12-7-6-11-23(24)39-5)29(40-20-9-8-19-38-4)34-28(33-26)27-31-17-10-18-32-27/h6-7,10-18H,19-20H2,1-5H3,(H,33,34,35)
InChIKeyPAFIXHNUVNIVSK-UHFFFAOYSA-N
XLogP4.86
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 10281943) is 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is COCC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC.
What is the InChIKey of 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is PAFIXHNUVNIVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-30(2,3)21-13-15-22(16-14-21)42(36,37)35-26-25(41-24-12-7-6-11-23(24)39-5)29(40-20-9-8-19-38-4)34-28(33-26)27-31-17-10-18-32-27/h6-7,10-18H,19-20H2,1-5H3,(H,33,34,35).
What are the key properties of 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 589.67 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(4-methoxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10281943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).